(2R)-3-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase编号: 38599
• 分子式: C28H30N2O6
• 平均质量: 490.5476
• 单一同位素质量: 490.21038669
• SMILES: [C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(CNC(=C1C(=O)CC(CC1=O)(C)C)C)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CNC(=C1C(=O)CC(CC1=O)(C)C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H30N2O6/c1-16(25-23(31)12-28(2,3)13-24(25)32)29-14-22(26(33)34)30-27(35)36-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21-22,29H,12-15H2,1-3H3,(H,30,35)(H,33,34)/t22-/m1/s1
• InChIKey: IGNPBNCBFYUHTM-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC传统名: (2R)-3-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: Fmoc-(N-beta-1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl)-D-alpha,beta-diaminopropionic acid

登记号

• MDL号: MFCD01631975
• PubChem SID: 161001906
• PubChem CID: 46737282

理论计算性质

• Acid pKa: 3.59614
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7542839
• LogD (pH = 7.4): 0.3091308
• Log P: 3.6535954
• 摩尔折射率: 134.4306 cm^3
• 极化性: 52.727036 Å^3
• 极化表面积: 121.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false